Theoretical study on the formation of Criegee intermediates from ozonolysis of pentenal: An example of trans-2-pentenal

Xiao, Weikang; Sun, Simei; Yan, Sen; Wu, Wenzhong; Sun, Jingyu

doi:10.1016/j.chemosphere.2022.135142

Cited by 7 publications

(8 citation statements)

References 73 publications

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“…In the field of AOPs, the Fukui function is widely utilized for predicting reaction sites. It has been established that high f – values are indicative of electrophilic reactions, ,,− while high f + values suggest nucleophilic reactions. , High f 0 values are susceptible to attack by free radicals. Among the AOPs, free radicals are considered to be the most important active substances; therefore, f 0 is widely utilized. ,,,,,,− ,,,,,,− It is noteworthy that f 0 considers both the electrophilic and nucleophilic properties of the radical.…”

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

“…It has been established that high f − values are indicative of electrophilic reactions, 12,17,58−70 while high f + values suggest nucleophilic reactions. 68,71 High f 0 values are susceptible to attack by free radicals. Among the AOPs, free radicals are considered to be the most important active substances; therefore, f 0 is widely utilized.…”

Section: Frontier Electron Densitymentioning

confidence: 99%

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DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

et al. 2023

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Advanced oxidation processes (AOPs) have a broad range of potential applications in the treatment of emerging refractory emerging pollutants. However, due to the presence of highly reactive substances such as free radicals that are difficult to capture, it is challenging to investigate the mechanism of AOPs at the elementary reaction level. The conventional methods, such as electron spin resonance (ESR), free radical quantification, and free radical quenching, are plagued by systematic issues that have led to bottlenecks in the field of AOP studies. The development of computational chemistry theory and computer performance provides a new method to study the mechanism of AOPs through density functional theory (DFT) calculation. Due to its excellent cost–performance benefit, DFT calculations for aperiodic small molecules have become popular in the field of AOPs. In this paper, a comprehensive review is presented on the applications of DFT calculations for predicting active sites and exploring reaction selectivity and oxidant activation mechanisms. A systematic classification of methods related to molecular descriptors and transition states is provided. Furthermore, some current research issues are identified, and future development prospects and challenges are discussed.

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Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

Section: Frontier Electron Densitymentioning

confidence: 99%

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

et al. 2023

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“…Therefore, it is essential to study the subsequent reactions of this product in order to assess the risk of these products in an aquatic environment. The Fukui function based on DFT was successfully adopted in order to predict the attacking site of the reactant molecules [53][54][55]. For the Fukui function, the following three situations were as follows:…”

Section: Further Conversion Reactions Of M-pmentioning

confidence: 99%

A Theoretical Study on the Degradation Mechanism, Kinetics, and Ecotoxicity of Metronidazole (MNZ) in •OH- and SO4•−-Assisted Advanced Oxidation Processes

Sun,

Chu,

Khan

2023

Toxics

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Metronidazole (MNZ), a typical example of nitroimidazole antibiotics, is widely used in the treatment of infectious diseases caused by anaerobic bacteria. The degradation mechanism and kinetics of MNZ in the presence of HO• and SO4•− were studied using density functional theory (DFT). It was confirmed that both HO• and SO4•− easily added to the carbon atom bonded to the NO2 group in the MNZ molecule as the most feasible reaction channel. This study shows that subsequent reactions of the most important product (M-P) include the O2 addition, hydrogen abstraction and bond breakage mechanisms. The rate constants of HO• and SO4•−-initiated MNZ in the aqueous phase were calculated in the temperature range of 278–318 K. The total rate constants of MNZ with HO• and SO4•− were determined to be 8.52 × 109 and 1.69 × 109 M−1s−1 at 298 K, which were consistent with experimental values of (3.54 ± 0.42) × 109 and (2.74 ± 0.13) × 109 M−1s−1, respectively. The toxicity of MNZ and its degradation products to aquatic organisms has been predicted. The results proposed that the toxicity of the initial degradation product (M-P) was higher than that of MNZ. However, further degradation products of MNZ induced by HO• were not harmful to three aquatic organisms (fish, daphnia, and green algae). This study provides a comprehensive theoretical basis for understanding the degradation behavior of MNZ.

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Section: Introductionmentioning

confidence: 99%

“…Despite extensive studies on small unsaturated aldehydes, such as acrolein 11 and crotonaldehyde, 12 our understanding of the vibrational structure and conformational stability of trans-2PA, a larger aldehyde found in emissions from vegetation, remains limited. 13,14 Trans-2PA is anticipated to possess a conformational structure similar to that of crotonaldehyde, where a terminal hydrogen is replaced by a methyl group, yielding four possible conformers, namely trans-s-trans (tt-) and trans-s-cis (tc-) forms, each with a planar (cis) and non-planar (gauche) orientation. 15,16 These forms can interconvert through rotation along the C-C single bond between the CQC and CQO double bonds.…”

Section: Introductionmentioning

confidence: 99%

Conformational diversity and environmental implications of trans-2-pentenal

Park,

Kwon

2023

Phys. Chem. Chem. Phys.

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Theoretical study on the formation of Criegee intermediates from ozonolysis of pentenal: An example of trans-2-pentenal

Cited by 7 publications

References 73 publications

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

A Theoretical Study on the Degradation Mechanism, Kinetics, and Ecotoxicity of Metronidazole (MNZ) in •OH- and SO4•−-Assisted Advanced Oxidation Processes

Conformational diversity and environmental implications of trans-2-pentenal

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